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ABFE_workflow
ABFE_workflow PublicThis is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.
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WaterDock_pymol
WaterDock_pymol Publicpymol implementation of WaterDock with Akshay Sridhar (@akshay-sridhar) and refactoring work by Patrick McCubbin (@mccubbinp)
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aescore
aescore PublicForked from RMeli/aescore
Learning Protein-Ligand Properties with Atomic Environment Vectors
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Macroconf
Macroconf PublicForked from D-Cru/Macroconf
MacroConf Dataset & Workflows to Assess Cyclic Peptide Solution Structures
Repositories
- ABFE_workflow Public
This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.
- AEV-PLIG-refined Public Forked from weitse-hsu/AEV-PLIG-refined
A refined version of the AEV-PLIG scoring function
- bee_alpha5 Public Forked from francoviscarra/bee_alpha5
Simulation data for "Characterization of a novel nicotinic acetylcholine receptor subtype preferentially sensitive to biogenic amines"
- SLCO2A1_analysis Public Forked from weitse-hsu/SLCO2A1_analysis
fork of Wei-Tse's SLCO2A1 analysis code
- PoreAnalyser Public Forked from DSeiferth/PoreAnalyser
PoreAnalyser is package written by @DSeiferth that expands HOLE results to consider asymmetry and estimate conductance
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